118 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.804000 0.000000 0.000000 }, { 4.901963 16.109289 0.000000 }, { 4.901991 0.000016 16.109281 }] Cu 4.901977 8.054653 8.054640 0.162261 Cu 4.902000 0.000000 0.000000 0.160719 Cu 7.352982 8.054645 0.000000 0.160559 Cu 7.352996 0.000008 8.054640 0.162152 H 7.144152 8.389724 6.205295 0.070907 H 8.814757 7.191192 5.209741 0.130914 H 7.238280 3.887178 6.796506 0.134678 H 5.575519 5.187199 7.671240 0.074356 H 9.714769 5.620535 3.813067 0.094289 H 10.698109 5.817069 5.027707 0.094142 H 12.046138 15.774218 1.849345 0.070260 H 8.814773 0.863461 2.844899 0.131484 H 7.238283 4.167474 1.258135 0.134494 H 5.575528 2.867454 0.383401 0.073682 H 9.714776 2.434118 4.241574 0.095029 H 10.698118 2.237583 3.026934 0.093956 H 9.595152 9.903991 0.335073 0.070378 H 16.167743 10.899560 15.245824 0.130740 H 14.591265 9.312792 11.941810 0.135023 H 12.928508 8.438059 13.241829 0.074910 H 17.067748 12.296234 13.675169 0.094266 H 8.247092 11.081594 13.871702 0.093316 H 14.497138 14.259950 7.719567 0.070224 H 16.167741 13.264397 8.918098 0.131733 H 14.591252 14.851166 12.222111 0.134467 H 12.928493 15.725899 10.922093 0.073795 H 7.263750 11.867724 10.488753 0.094728 H 8.247089 13.082364 10.292220 0.093048 H 12.463802 7.719581 9.903986 0.070906 H 10.793197 8.918113 10.899540 0.130914 H 12.369674 12.222127 9.312775 0.134681 H 14.032435 10.922106 8.438041 0.074358 H 9.893185 10.488770 12.296214 0.094290 H 8.909845 10.292236 11.081574 0.094142 H 7.561816 0.335087 14.259936 0.070264 H 10.793181 15.245844 13.264382 0.131478 H 12.369671 11.941831 14.851146 0.134494 H 14.032426 13.241851 15.725880 0.073678 H 9.893178 13.675187 11.867707 0.095029 H 8.909836 13.871722 13.082347 0.093955 H 10.012802 6.205314 15.774208 0.070391 H 3.440211 5.209745 0.863457 0.130742 H 5.016689 6.796513 4.167471 0.135024 H 6.679446 7.671246 2.867452 0.074910 H 2.540206 3.813071 2.434112 0.094267 H 11.360862 5.027711 2.237579 0.093316 H 5.110816 1.849355 8.389714 0.070213 H 3.440213 2.844908 7.191183 0.131723 H 5.016702 1.258139 3.887170 0.134466 H 6.679461 0.383406 5.187188 0.073792 H 12.344204 4.241581 5.620528 0.094729 H 11.360865 3.026941 5.817061 0.093049 C 7.170821 7.469078 6.327887 0.022600 C 8.177890 6.761396 5.734904 -0.292154 C 8.230344 5.414016 5.925960 0.284912 C 7.240435 4.808307 6.663443 -0.288237 C 6.260033 5.597663 7.195049 0.066419 C 10.155459 5.169636 4.550389 -0.079291 C 7.170839 0.585574 1.726754 0.024328 C 8.177904 1.293256 2.319736 -0.294598 C 8.230353 2.640637 2.128680 0.285662 C 7.240442 3.246345 1.391198 -0.288683 C 6.260044 2.456990 0.859591 0.066573 C 10.155465 2.885016 3.504252 -0.079252 C 14.523811 9.781415 15.523709 0.022542 C 15.530876 10.374397 14.816028 -0.292416 C 15.583329 10.183339 13.468648 0.285467 C 14.593421 9.445855 12.862939 -0.288961 C 13.613022 8.914250 13.652293 0.064798 C 7.704439 11.558911 13.224270 -0.079206 C 14.523804 14.382543 8.640213 0.025572 C 15.530872 13.789561 9.347894 -0.294729 C 15.583322 13.980618 10.695274 0.285310 C 14.593410 14.718102 11.300983 -0.288114 C 13.613009 15.249708 10.511628 0.066320 C 7.704438 12.605046 10.939652 -0.078689 C 12.437133 8.640227 9.781394 0.022588 C 11.430064 9.347909 10.374377 -0.292142 C 11.377610 10.695289 10.183321 0.284905 C 12.367519 11.300998 9.445838 -0.288242 C 13.347921 10.511642 8.914232 0.066424 C 9.452495 10.939669 11.558892 -0.079290 C 12.437115 15.523731 14.382527 0.024332 C 11.430050 14.816049 13.789545 -0.294587 C 11.377601 13.468668 13.980601 0.285663 C 12.367512 12.862960 14.718083 -0.288685 C 13.347910 13.652315 15.249690 0.066578 C 9.452489 13.224289 12.605029 -0.079252 C 5.084143 6.327890 0.585572 0.022514 C 4.077078 5.734908 1.293253 -0.292404 C 4.024625 5.925966 2.640633 0.285453 C 5.014533 6.663450 3.246342 -0.288969 C 5.994932 7.195055 2.456988 0.064807 C 11.903515 4.550394 2.885011 -0.079204 C 5.084150 1.726762 7.469068 0.025596 C 4.077082 2.319744 6.761387 -0.294717 C 4.024632 2.128687 5.414007 0.285318 C 5.014544 1.391203 4.808298 -0.288108 C 5.994945 0.859597 5.597653 0.066322 C 11.903516 3.504259 5.169629 -0.078689 C 11.029489 4.027326 4.027320 0.087621 C 8.578466 12.081979 12.081961 0.087621 N 6.233167 6.904448 7.068430 -0.218685 N 6.233184 1.150204 0.986210 -0.217722 N 13.586158 9.040870 14.959078 -0.216424 N 13.586147 15.123087 9.204843 -0.219051 N 13.374787 9.204857 9.040851 -0.218692 N 13.374770 14.959101 15.123071 -0.217724 N 6.021796 7.068435 1.150203 -0.216434 N 6.021807 0.986218 6.904438 -0.219053 O 9.185354 4.592603 5.430600 -0.197766 O 9.185358 3.462050 2.624041 -0.197811 O 16.538336 10.678699 12.647235 -0.196197 O 16.538330 13.485258 11.516686 -0.197804 O 10.422600 11.516702 10.678681 -0.197766 O 10.422596 12.647255 13.485240 -0.197814 O 3.069618 5.430606 3.462046 -0.196199 O 3.069624 2.624047 4.592595 -0.197808 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 4.901977 8.054653 8.054640 0.162261 198.271027 0.28914735E+04 0.10401965E+06 30.646105 19.956554 0.124222 1.792555 0.999156 62.369221 189.426474 0.329630 0.516515 -1.058306 -0.000001 0.000001 -0.000002 0.000002 0.085148 -0.126359 -0.065842 -0.139082 -0.280894 -0.189420 -0.015075 0.204496 48.065534 50.600267 -31.263515 -28.319903 48.320115 29.433344 45.276219 0.033230 2 Cu 4.902000 0.000000 0.000000 0.160719 199.793876 0.29161760E+04 0.10515165E+06 30.813763 20.057698 0.120593 1.790782 0.999159 62.525151 190.238273 0.328340 0.517344 -1.057680 -0.000003 -0.000001 0.000008 0.000009 -0.081548 0.129460 -0.063781 -0.138476 -0.278893 -0.192000 -0.009384 0.201383 48.334643 50.874419 31.451410 28.481939 48.603718 29.611722 45.525792 0.033268 3 Cu 7.352982 8.054645 0.000000 0.160559 198.685739 0.28999667E+04 0.10440478E+06 30.687997 19.988055 0.124880 1.792410 0.999164 62.432982 189.710661 0.329306 0.516630 -1.058216 -0.000003 0.000000 0.000002 0.000003 0.126692 0.084542 0.066279 0.070466 0.348452 -0.189585 -0.014724 0.204309 48.120360 50.656243 28.355135 -31.291963 45.340688 -29.466618 48.364148 0.033292 4 Cu 7.352996 0.000008 8.054640 0.162152 198.797068 0.28981700E+04 0.10432841E+06 30.707606 19.985964 0.123089 1.792144 0.999179 62.404504 189.640068 0.329208 0.516842 -1.058062 -0.000006 -0.000006 0.000002 0.000008 -0.128259 -0.083387 0.064450 0.072071 0.349464 -0.191472 -0.011673 0.203146 48.179468 50.706830 -28.376485 31.360891 45.355785 -29.515328 48.475789 0.033294 5 H 7.144152 8.389724 6.205295 0.070907 2.164393 0.17657796E+02 0.21288660E+03 2.922800 2.588719 -1.121682 2.319010 0.996367 4.195323 13.338750 0.356968 1.423195 -0.685180 0.001671 0.038709 -0.007948 0.039552 -0.000207 -0.022900 0.000567 0.002696 -0.023888 -0.025166 0.002624 0.022541 3.059814 2.339319 -0.298343 -0.126214 4.507657 0.106638 2.332467 0.009162 6 H 8.814757 7.191192 5.209741 0.130914 1.285297 0.99627856E+01 0.10356684E+03 2.000299 1.887780 -1.089259 2.366447 0.997722 3.530607 10.249893 0.439251 1.341384 -0.698981 0.020115 0.018632 -0.017134 0.032332 -0.001205 -0.012847 -0.005250 -0.008325 -0.025417 -0.018654 0.007268 0.011386 2.043485 2.321599 0.107689 -0.534401 1.865555 -0.103885 1.943301 -0.000455 7 H 7.238280 3.887178 6.796506 0.134678 1.181492 0.89591006E+01 0.92233356E+02 1.988159 1.860513 -1.349889 2.251795 0.992475 3.880307 11.844445 0.410630 1.448880 -0.674191 -0.001215 -0.032825 -0.000889 0.032859 0.001488 -0.015057 0.000943 -0.015546 -0.043700 -0.024214 0.009002 0.015212 2.041135 1.733225 0.081581 -0.102544 2.805180 -0.161570 1.584999 0.004679 8 H 5.575519 5.187199 7.671240 0.074356 1.702240 0.13447465E+02 0.15196883E+03 2.480185 2.243413 -1.239129 2.274220 0.993660 4.147525 12.909584 0.386174 1.403490 -0.685239 -0.032005 -0.020930 0.018233 0.042365 0.002640 -0.014359 -0.003330 -0.007878 -0.055221 -0.025273 0.008786 0.016487 2.566511 2.935291 0.508348 -0.718723 2.437393 -0.253952 2.326849 0.002529 9 H 9.714769 5.620535 3.813067 0.094289 1.324993 0.11113472E+02 0.11883119E+03 2.028635 1.973127 -1.203921 2.291566 0.994901 3.928946 11.600760 0.436047 1.313686 -0.702032 -0.015052 0.015240 -0.026697 0.034228 -0.000521 -0.001670 -0.010568 0.014172 0.000461 -0.014777 0.006294 0.008484 2.071409 2.153482 -0.300257 0.217752 1.838023 -0.154763 2.222721 0.001564 10 H 10.698109 5.817069 5.027707 0.094142 1.380475 0.11498403E+02 0.12360518E+03 2.072191 2.000926 -1.021655 2.381354 0.996048 3.815469 11.179300 0.436366 1.305737 -0.705334 0.019853 0.019831 0.018493 0.033607 0.003069 0.001288 0.000815 -0.002722 0.026679 -0.007829 -0.001277 0.009105 2.115289 2.398928 0.225068 0.165499 2.053745 0.357353 1.893195 0.001565 11 H 12.046138 15.774218 1.849345 0.070260 2.181266 0.17820091E+02 0.21536610E+03 2.939044 2.601387 -1.131783 2.314394 0.996265 4.212711 13.416601 0.355883 1.424070 -0.684976 0.001424 -0.038310 0.007898 0.039141 -0.000002 0.023188 0.000335 0.003781 -0.023514 -0.025188 0.002029 0.023159 3.077622 2.351221 0.300846 0.127568 4.537623 0.107608 2.344022 0.009099 12 H 8.814773 0.863461 2.844899 0.131484 1.280115 0.99138529E+01 0.10292355E+03 1.994104 1.882495 -1.079712 2.371083 0.997798 3.524911 10.224125 0.440126 1.340468 -0.699153 0.019800 -0.018381 0.017233 0.032045 0.001118 0.012815 -0.005169 -0.007974 -0.025690 -0.018577 0.007229 0.011349 2.036983 2.313833 -0.106632 0.531482 1.859943 -0.103004 1.937172 -0.000458 13 H 7.238283 4.167474 1.258135 0.134494 1.183719 0.89796777E+01 0.92494403E+02 1.990110 1.862227 -1.352606 2.250333 0.992474 3.884036 11.857379 0.410597 1.448223 -0.674295 -0.001237 0.032689 0.000895 0.032724 -0.001304 0.014944 0.000946 -0.015605 -0.043699 -0.024112 0.008913 0.015200 2.043212 1.734767 -0.081366 0.102709 2.808729 -0.161702 1.586141 0.004673 14 H 5.575528 2.867454 0.383401 0.073682 1.719607 0.13620164E+02 0.15451819E+03 2.503554 2.262694 -1.248374 2.269425 0.993463 4.175112 13.049845 0.383008 1.409615 -0.684024 -0.031764 0.020834 -0.017945 0.042012 -0.002714 0.014087 -0.003045 -0.008425 -0.056166 -0.025318 0.008793 0.016526 2.591488 2.965042 -0.515223 0.728663 2.461538 -0.257332 2.347885 0.002572 15 H 9.714776 2.434118 4.241574 0.095029 1.321302 0.11075073E+02 0.11833140E+03 2.026065 1.970711 -1.209865 2.289525 0.994938 3.922875 11.582692 0.435935 1.315015 -0.701777 -0.015292 -0.014937 0.026306 0.033897 0.000575 0.001795 -0.010666 0.014267 0.000627 -0.014916 0.006284 0.008631 2.068740 2.150794 0.299521 -0.217620 1.835524 -0.154318 2.219902 0.001534 16 H 10.698118 2.237583 3.026934 0.093956 1.384146 0.11541561E+02 0.12423247E+03 2.079304 2.007441 -1.017060 2.383235 0.996026 3.822746 11.221886 0.434593 1.309340 -0.704581 0.019684 -0.019695 -0.018544 0.033455 -0.003111 -0.001369 0.000654 -0.002648 0.026562 -0.007845 -0.001212 0.009057 2.122765 2.408240 -0.226244 -0.165932 2.060812 0.359144 1.899245 0.001563 17 H 9.595152 9.903991 0.335073 0.070378 2.175208 0.17765623E+02 0.21457020E+03 2.935719 2.599039 -1.188329 2.295660 0.996257 4.206738 13.398716 0.355665 1.425858 -0.684676 0.001997 0.007709 0.038560 0.039374 0.022831 -0.000140 -0.000996 0.013773 0.006308 -0.024918 0.002098 0.022820 3.073867 2.348946 0.127327 -0.300441 2.342046 -0.107650 4.530610 0.009108 18 H 16.167743 10.899560 15.245824 0.130740 1.286352 0.99728506E+01 0.10369225E+03 2.000665 1.888145 -1.080363 2.370098 0.997772 3.533336 10.257101 0.439437 1.340548 -0.699126 0.020023 0.017055 0.018361 0.032076 0.012857 -0.000993 0.005034 0.008836 0.025113 -0.018595 0.007210 0.011386 2.043909 2.322267 0.534519 0.107415 1.943735 0.103703 1.865727 -0.000452 19 H 14.591265 9.312792 11.941810 0.135023 1.180422 0.89492511E+01 0.92107648E+02 1.987067 1.859592 -1.354022 2.250311 0.992365 3.878168 11.836784 0.410693 1.449038 -0.674165 -0.001151 0.001059 -0.032698 0.032735 0.014945 0.001403 -0.000852 0.013944 0.045174 -0.024076 0.008878 0.015198 2.039969 1.732337 0.102445 0.081348 1.584193 0.161424 2.803377 0.004670 20 H 12.928508 8.438059 13.241829 0.074910 1.706266 0.13489311E+02 0.15260836E+03 2.487234 2.249243 -1.247170 2.271107 0.993489 4.154415 12.951445 0.384949 1.406418 -0.684666 -0.031687 -0.017845 -0.020916 0.041953 0.014322 0.002624 0.003229 0.023313 0.039525 -0.025138 0.008754 0.016384 2.574036 2.944099 0.721663 0.510476 2.333213 0.255035 2.444795 0.002565 21 H 17.067748 12.296234 13.675169 0.094266 1.324652 0.11109851E+02 0.11878182E+03 2.028054 1.972615 -1.205662 2.290584 0.994936 3.929503 11.601573 0.436171 1.313433 -0.702072 -0.015365 0.026578 0.014972 0.034156 0.001745 -0.000409 0.010477 0.006731 -0.021836 -0.014721 0.006139 0.008582 2.070831 2.153113 -0.217612 -0.300184 2.221914 0.154555 1.837467 0.001521 22 H 8.247092 11.081594 13.871702 0.093316 1.382081 0.11514636E+02 0.12381315E+03 2.072880 2.001598 -1.003730 2.388505 0.996196 3.819068 11.188352 0.436571 1.304772 -0.705522 0.020200 -0.018665 0.020100 0.034065 -0.001242 0.003074 -0.000871 -0.014542 -0.009537 -0.007767 -0.001308 0.009075 2.116009 2.399827 -0.165429 0.225018 1.893847 -0.357502 2.054351 0.001583 23 H 14.497138 14.259950 7.719567 0.070224 2.150227 0.17514049E+02 0.21061530E+03 2.903113 2.572811 -1.179638 2.298498 0.996275 4.185789 13.269394 0.359370 1.417296 -0.686241 0.001968 -0.007912 -0.038973 0.039817 -0.023034 0.000429 0.000210 0.013382 0.008396 -0.025392 0.002803 0.022589 3.038476 2.324643 -0.124485 0.294935 2.317955 -0.105007 4.472831 0.009141 24 H 16.167741 13.264397 8.918098 0.131733 1.276013 0.98719076E+01 0.10235940E+03 1.988183 1.877156 -1.081091 2.370367 0.997750 3.518766 10.193353 0.441315 1.338539 -0.699543 0.020128 -0.017189 -0.018404 0.032238 -0.012908 0.001310 0.005439 0.008289 0.025395 -0.018775 0.007278 0.011497 2.030778 2.305939 -0.528871 -0.106636 1.931413 0.102838 1.854983 -0.000476 25 H 14.591252 14.851166 12.222111 0.134467 1.185611 0.90000759E+01 0.92790115E+02 1.995209 1.866626 -1.359923 2.247262 0.992274 3.890779 11.897263 0.409214 1.451776 -0.673642 -0.001396 -0.001119 0.032742 0.032791 -0.015077 -0.001407 -0.000892 0.013850 0.045352 -0.024208 0.008953 0.015254 2.048638 1.738955 -0.103200 -0.081963 1.589737 0.162454 2.817222 0.004667 26 H 12.928493 15.725899 10.922093 0.073795 1.708412 0.13510826E+02 0.15289643E+03 2.487700 2.249868 -1.233093 2.275860 0.993648 4.159969 12.966151 0.385236 1.404958 -0.684916 -0.031982 0.018011 0.020839 0.042208 -0.014422 -0.002799 0.003425 0.024008 0.040012 -0.025528 0.008726 0.016802 2.574400 2.944636 -0.721637 -0.510130 2.333362 0.254719 2.445201 0.002512 27 H 7.263750 11.867724 10.488753 0.094728 1.327046 0.11140115E+02 0.11923347E+03 2.034273 1.978374 -1.224495 2.283099 0.994721 3.932961 11.633014 0.434350 1.317523 -0.701250 -0.015289 -0.026263 -0.015092 0.033931 -0.001678 0.000393 0.010718 0.006797 -0.021841 -0.014954 0.006281 0.008673 2.077300 2.159881 0.218472 0.301488 2.229103 0.155537 1.842915 0.001579 28 H 8.247089 13.082364 10.292220 0.093048 1.379946 0.11492748E+02 0.12352968E+03 2.071922 2.000657 -1.007493 2.387199 0.996125 3.815935 11.180144 0.436321 1.306029 -0.705291 0.020366 0.018703 -0.020205 0.034247 0.001237 -0.002990 -0.000855 -0.014572 -0.009339 -0.007705 -0.001347 0.009052 2.115015 2.398697 0.165624 -0.225253 1.893070 -0.357160 2.053278 0.001545 29 H 12.463802 7.719581 9.903986 0.070906 2.164420 0.17658117E+02 0.21289317E+03 2.922946 2.588836 -1.121605 2.319055 0.996367 4.195303 13.339127 0.356938 1.423299 -0.685162 -0.001670 -0.038706 0.007948 0.039549 -0.000210 -0.022894 0.000572 0.002708 -0.023868 -0.025155 0.002615 0.022540 3.059974 2.339428 -0.298366 -0.126226 4.507920 0.106649 2.332574 0.009160 30 H 10.793197 8.918113 10.899540 0.130914 1.285305 0.99628574E+01 0.10356790E+03 2.000318 1.887796 -1.089231 2.366456 0.997722 3.530613 10.249966 0.439246 1.341397 -0.698978 -0.020115 -0.018631 0.017133 0.032330 -0.001206 -0.012848 -0.005250 -0.008323 -0.025413 -0.018654 0.007268 0.011386 2.043505 2.321626 0.107691 -0.534412 1.865569 -0.103887 1.943320 -0.000457 31 H 12.369674 12.222127 9.312775 0.134681 1.181479 0.89589696E+01 0.92231526E+02 1.988131 1.860489 -1.349881 2.251800 0.992475 3.880273 11.844250 0.410637 1.448863 -0.674194 0.001215 0.032824 0.000889 0.032859 0.001487 -0.015052 0.000944 -0.015546 -0.043694 -0.024208 0.008997 0.015211 2.041105 1.733202 0.081580 -0.102541 2.805135 -0.161566 1.584979 0.004675 32 H 14.032435 10.922106 8.438041 0.074358 1.702266 0.13447682E+02 0.15197137E+03 2.480165 2.243396 -1.239160 2.274201 0.993660 4.147561 12.909553 0.386186 1.403446 -0.685247 0.032005 0.020929 -0.018232 0.042364 0.002640 -0.014359 -0.003328 -0.007874 -0.055213 -0.025271 0.008786 0.016485 2.566491 2.935265 0.508345 -0.718715 2.437376 -0.253951 2.326831 0.002528 33 H 9.893185 10.488770 12.296214 0.094290 1.324991 0.11113445E+02 0.11883082E+03 2.028631 1.973124 -1.203915 2.291569 0.994901 3.928938 11.600725 0.436048 1.313685 -0.702033 0.015052 -0.015240 0.026697 0.034228 -0.000521 -0.001670 -0.010569 0.014172 0.000459 -0.014778 0.006294 0.008484 2.071405 2.153480 -0.300258 0.217752 1.838020 -0.154764 2.222715 0.001564 34 H 8.909845 10.292236 11.081574 0.094142 1.380477 0.11498428E+02 0.12360558E+03 2.072199 2.000933 -1.021653 2.381355 0.996048 3.815471 11.179331 0.436364 1.305743 -0.705332 -0.019853 -0.019831 -0.018494 0.033607 0.003069 0.001288 0.000815 -0.002721 0.026682 -0.007828 -0.001278 0.009106 2.115296 2.398937 0.225067 0.165499 2.053752 0.357355 1.893200 0.001565 35 H 7.561816 0.335087 14.259936 0.070264 2.180964 0.17817164E+02 0.21532173E+03 2.938779 2.601180 -1.131642 2.314472 0.996266 4.212408 13.415327 0.355896 1.424077 -0.684976 -0.001424 0.038308 -0.007898 0.039140 -0.000003 0.023180 0.000337 0.003776 -0.023500 -0.025179 0.002030 0.023150 3.077332 2.351029 0.300801 0.127545 4.537135 0.107590 2.343833 0.009101 36 H 10.793181 15.245844 13.264382 0.131478 1.280127 0.99139505E+01 0.10292477E+03 1.994115 1.882503 -1.079679 2.371093 0.997799 3.524918 10.224144 0.440126 1.340466 -0.699154 -0.019799 0.018379 -0.017233 0.032043 0.001119 0.012816 -0.005169 -0.007973 -0.025686 -0.018578 0.007230 0.011348 2.036996 2.313850 -0.106638 0.531489 1.859953 -0.103009 1.937183 -0.000458 37 H 12.369671 11.941831 14.851146 0.134494 1.183683 0.89793290E+01 0.92489707E+02 1.990054 1.862179 -1.352557 2.250358 0.992475 3.883942 11.856935 0.410607 1.448205 -0.674299 0.001238 -0.032687 -0.000894 0.032723 -0.001304 0.014939 0.000946 -0.015603 -0.043686 -0.024105 0.008909 0.015197 2.043153 1.734721 -0.081362 0.102704 2.808637 -0.161695 1.586102 0.004678 38 H 14.032426 13.241851 15.725880 0.073678 1.719620 0.13620257E+02 0.15451912E+03 2.503536 2.262678 -1.248370 2.269424 0.993464 4.175122 13.049760 0.383017 1.409586 -0.684029 0.031763 -0.020833 0.017943 0.042010 -0.002714 0.014084 -0.003044 -0.008424 -0.056164 -0.025316 0.008792 0.016524 2.591469 2.965020 -0.515220 0.728657 2.461519 -0.257330 2.347868 0.002578 39 H 9.893178 13.675187 11.867707 0.095029 1.321288 0.11074916E+02 0.11832927E+03 2.026050 1.970698 -1.209849 2.289534 0.994938 3.922844 11.582572 0.435937 1.315015 -0.701777 0.015293 0.014937 -0.026307 0.033897 0.000576 0.001794 -0.010667 0.014267 0.000627 -0.014917 0.006285 0.008631 2.068725 2.150780 0.299518 -0.217620 1.835511 -0.154317 2.219884 0.001532 40 H 8.909836 13.871722 13.082347 0.093955 1.384152 0.11541623E+02 0.12423339E+03 2.079316 2.007452 -1.017062 2.383235 0.996026 3.822756 11.221950 0.434590 1.309347 -0.704579 -0.019684 0.019695 0.018545 0.033455 -0.003111 -0.001368 0.000654 -0.002646 0.026563 -0.007845 -0.001213 0.009058 2.122777 2.408254 -0.226247 -0.165932 2.060825 0.359147 1.899254 0.001562 41 H 10.012802 6.205314 15.774208 0.070391 2.175016 0.17763822E+02 0.21454357E+03 2.935590 2.598939 -1.188224 2.295717 0.996258 4.206551 13.398082 0.355664 1.425894 -0.684670 -0.001997 -0.007709 -0.038559 0.039373 0.022829 -0.000139 -0.000997 0.013769 0.006305 -0.024914 0.002097 0.022817 3.073725 2.348854 0.127316 -0.300418 2.341957 -0.107643 4.530364 0.009103 42 H 3.440211 5.209745 0.863457 0.130742 1.286331 0.99726165E+01 0.10368901E+03 2.000626 1.888109 -1.080345 2.370105 0.997772 3.533297 10.256884 0.439447 1.340529 -0.699130 -0.020022 -0.017055 -0.018361 0.032076 0.012858 -0.000993 0.005035 0.008835 0.025115 -0.018597 0.007210 0.011387 2.043869 2.322219 0.534504 0.107415 1.943697 0.103702 1.865690 -0.000456 43 H 5.016689 6.796513 4.167471 0.135024 1.180406 0.89490831E+01 0.92105272E+02 1.987030 1.859560 -1.354012 2.250317 0.992365 3.878116 11.836494 0.410702 1.449015 -0.674169 0.001151 -0.001059 0.032697 0.032735 0.014941 0.001403 -0.000852 0.013941 0.045169 -0.024071 0.008875 0.015196 2.039930 1.732306 0.102441 0.081346 1.584167 0.161419 2.803316 0.004671 44 H 6.679446 7.671246 2.867452 0.074910 1.706260 0.13489214E+02 0.15260643E+03 2.487185 2.249202 -1.247179 2.271101 0.993489 4.154394 12.951185 0.384963 1.406376 -0.684673 0.031687 0.017845 0.020916 0.041953 0.014321 0.002624 0.003229 0.023311 0.039519 -0.025136 0.008753 0.016382 2.573984 2.944038 0.721644 0.510464 2.333169 0.255029 2.444744 0.002565 45 H 2.540206 3.813071 2.434112 0.094267 1.324654 0.11109865E+02 0.11878194E+03 2.028051 1.972612 -1.205659 2.290585 0.994936 3.929498 11.601533 0.436173 1.313427 -0.702073 0.015365 -0.026578 -0.014972 0.034156 0.001745 -0.000408 0.010477 0.006731 -0.021835 -0.014722 0.006139 0.008583 2.070828 2.153111 -0.217612 -0.300185 2.221909 0.154556 1.837464 0.001520 46 H 11.360862 5.027711 2.237579 0.093316 1.382082 0.11514637E+02 0.12381315E+03 2.072880 2.001598 -1.003729 2.388505 0.996196 3.819064 11.188336 0.436571 1.304772 -0.705522 -0.020200 0.018665 -0.020100 0.034065 -0.001242 0.003074 -0.000871 -0.014542 -0.009538 -0.007767 -0.001308 0.009075 2.116008 2.399826 -0.165429 0.225018 1.893847 -0.357502 2.054352 0.001582 47 H 5.110816 1.849355 8.389714 0.070213 2.150027 0.17512102E+02 0.21058688E+03 2.903014 2.572733 -1.179463 2.298596 0.996276 4.185528 13.268581 0.359361 1.417367 -0.686229 -0.001968 0.007911 0.038969 0.039813 -0.023020 0.000431 0.000205 0.013371 0.008368 -0.025372 0.002793 0.022579 3.038368 2.324569 -0.124476 0.294918 2.317882 -0.104999 4.472653 0.009143 48 H 3.440213 2.844908 7.191183 0.131723 1.276056 0.98723102E+01 0.10236482E+03 1.988247 1.877211 -1.081051 2.370378 0.997751 3.518815 10.193623 0.441302 1.338562 -0.699538 -0.020126 0.017188 0.018401 0.032235 -0.012909 0.001312 0.005438 0.008288 0.025387 -0.018775 0.007281 0.011494 2.030846 2.306024 -0.528902 -0.106646 1.931475 0.102847 1.855039 -0.000471 49 H 5.016702 1.258139 3.887170 0.134466 1.185553 0.89995045E+01 0.92782506E+02 1.995128 1.866554 -1.359853 2.247300 0.992275 3.890632 11.896600 0.409227 1.451757 -0.673646 0.001396 0.001118 -0.032740 0.032789 -0.015069 -0.001406 -0.000893 0.013842 0.045340 -0.024197 0.008947 0.015251 2.048552 1.738886 -0.103192 -0.081958 1.589679 0.162445 2.817090 0.004667 50 H 6.679461 0.383406 5.187188 0.073792 1.708444 0.13511106E+02 0.15289993E+03 2.487695 2.249862 -1.233103 2.275849 0.993648 4.160006 12.966154 0.385245 1.404922 -0.684923 0.031980 -0.018009 -0.020838 0.042205 -0.014419 -0.002798 0.003423 0.024007 0.040006 -0.025524 0.008725 0.016800 2.574395 2.944631 -0.721638 -0.510133 2.333356 0.254721 2.445198 0.002518 51 H 12.344204 4.241581 5.620528 0.094729 1.327025 0.11139886E+02 0.11923043E+03 2.034255 1.978356 -1.224468 2.283114 0.994722 3.932921 11.632873 0.434350 1.317527 -0.701249 0.015291 0.026263 0.015092 0.033931 -0.001677 0.000394 0.010718 0.006798 -0.021844 -0.014955 0.006283 0.008672 2.077281 2.159862 0.218472 0.301486 2.229081 0.155536 1.842899 0.001580 52 H 11.360865 3.026941 5.817061 0.093049 1.379948 0.11492778E+02 0.12353022E+03 2.071934 2.000668 -1.007486 2.387203 0.996125 3.815941 11.180212 0.436316 1.306040 -0.705289 -0.020366 -0.018704 0.020205 0.034247 0.001237 -0.002990 -0.000856 -0.014572 -0.009343 -0.007705 -0.001348 0.009052 2.115027 2.398711 0.165624 -0.225254 1.893080 -0.357164 2.053292 0.001547 53 C 7.170821 7.469078 6.327887 0.022600 29.020810 0.34953788E+03 0.79143550E+04 8.460053 6.304727 0.032555 1.995161 0.999726 28.745304 85.712336 0.634330 0.426451 -1.040119 -0.020944 -0.066868 0.020923 0.073128 0.008115 -0.015749 -0.020056 -0.050377 -0.040091 -0.032787 -0.009651 0.042438 9.971751 10.655151 -2.608043 -4.211031 11.341078 1.476677 7.919024 0.154923 54 C 8.177890 6.761396 5.734904 -0.292154 35.643032 0.47497197E+03 0.11474131E+05 9.476842 7.250777 0.126988 1.993028 0.999743 31.756356 94.082313 0.610832 0.415081 -1.059694 -0.020849 0.025094 0.003029 0.032765 0.023066 -0.033207 -0.024165 0.027868 -0.014460 -0.033672 -0.022911 0.056584 11.277957 12.854324 -4.315502 -4.807359 12.601051 2.123281 8.378496 0.003199 55 C 8.230344 5.414016 5.925960 0.284912 30.820370 0.33114261E+03 0.72973212E+04 8.855454 6.250828 0.031680 2.035381 0.999522 24.678981 69.444035 0.628154 0.442478 -1.044674 0.022604 -0.036844 -0.017261 0.046544 -0.016423 -0.032263 0.017724 0.019804 -0.032184 -0.033915 -0.013807 0.047722 11.399321 15.020070 -3.663102 -6.305006 10.653114 1.663899 8.524778 0.108610 56 C 7.240435 4.808307 6.663443 -0.288237 38.452049 0.51018108E+03 0.12611591E+05 10.177767 7.690716 -0.117775 1.915542 0.998766 32.544539 99.182529 0.569928 0.434751 -1.042134 -0.008706 0.007937 -0.016652 0.020398 -0.004852 -0.013485 0.020721 -0.074971 -0.128503 -0.051253 -0.012399 0.063651 12.092458 14.453556 -1.962481 -5.706791 12.831012 0.684600 8.992806 0.052667 57 C 6.260033 5.597663 7.195049 0.066419 28.272222 0.34501329E+03 0.77938227E+04 8.430948 6.368936 -0.028442 1.984804 0.999587 28.217595 84.299687 0.614982 0.440889 -1.030529 0.021378 0.047663 -0.029841 0.060161 0.038632 -0.007865 -0.012836 0.026528 0.005083 -0.042518 -0.002008 0.044526 9.854513 10.323398 -1.983810 -3.691758 12.256278 1.158977 6.983863 0.019372 58 C 10.155459 5.169636 4.550389 -0.079291 27.450507 0.37733627E+03 0.86784352E+04 8.218929 6.556458 -0.442778 1.858003 0.997000 29.135996 86.565915 0.623379 0.427210 -1.043295 -0.039685 -0.063642 0.046428 0.088209 0.009161 -0.042164 -0.022210 0.027222 0.015914 -0.039626 -0.017385 0.057011 10.275851 14.449477 -2.747059 -3.512768 7.920153 1.695644 8.457924 0.002294 59 C 7.170839 0.585574 1.726754 0.024328 28.999841 0.34905710E+03 0.79024354E+04 8.460293 6.302389 0.032697 1.995397 0.999710 28.743443 85.760926 0.634010 0.426722 -1.039732 -0.019631 0.066795 -0.019718 0.072359 -0.007381 0.015753 -0.020482 -0.050673 -0.040373 -0.033104 -0.009486 0.042590 9.972359 10.651790 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-0.046392 -0.039408 -0.017410 0.056818 10.280687 14.458700 -3.514664 2.748135 8.461225 -1.693746 7.922136 0.002299 101 C 11.029489 4.027326 4.027320 0.087621 34.231620 0.41321800E+03 0.96444694E+04 10.025683 7.343653 -0.726771 1.805851 0.996134 26.741535 77.972393 0.536205 0.489414 -1.016541 -0.000289 -0.000384 -0.000021 0.000481 0.000253 0.000460 0.000427 -0.014316 0.014298 -0.009560 0.004345 0.005215 13.707315 20.460521 -0.001828 0.002354 10.329603 0.002110 10.331820 -0.000591 102 C 8.578466 12.081979 12.081961 0.087621 34.231635 0.41321805E+03 0.96444710E+04 10.025686 7.343654 -0.726771 1.805851 0.996134 26.741539 77.972409 0.536205 0.489414 -1.016541 0.000290 0.000384 0.000021 0.000481 0.000253 0.000460 0.000427 -0.014315 0.014301 -0.009560 0.004345 0.005215 13.707326 20.460547 -0.001853 0.002367 10.329624 0.002099 10.331806 -0.000591 103 N 6.233167 6.904448 7.068430 -0.218685 42.023060 0.54080276E+03 0.13368065E+05 10.518253 7.724027 -0.273718 1.921144 0.998871 29.500571 85.714713 0.598958 0.413695 -1.070677 0.093315 -0.061351 -0.049887 0.122313 0.018853 -0.035853 -0.014867 -0.061555 -0.076667 -0.057855 0.000847 0.057008 13.100735 12.871770 -3.271337 -5.747485 15.755414 2.642518 10.675020 0.071234 104 N 6.233184 1.150204 0.986210 -0.217722 42.025371 0.54063003E+03 0.13365519E+05 10.525630 7.727438 -0.275868 1.920963 0.998929 29.500384 85.778208 0.598161 0.414192 -1.070131 0.093330 0.062530 0.050410 0.123133 -0.018585 0.035266 -0.015019 -0.063079 -0.075548 -0.057492 0.000355 0.057137 13.107264 12.873205 3.262408 5.747104 15.772238 2.634859 10.676348 0.070995 105 N 13.586158 9.040870 14.959078 -0.216424 41.922910 0.53925900E+03 0.13320753E+05 10.503910 7.714520 -0.270347 1.923153 0.998893 29.456063 85.563815 0.599133 0.413858 -1.070541 0.094069 0.049575 -0.061643 0.122909 0.036069 0.018364 0.014990 0.007848 0.131056 -0.058137 0.001236 0.056901 13.077308 12.845259 5.733932 -3.252552 10.656004 -2.626948 15.730661 0.071200 106 N 13.586147 15.123087 9.204843 -0.219051 42.065423 0.54134327E+03 0.13386669E+05 10.529896 7.730912 -0.277346 1.920086 0.998878 29.518337 85.822949 0.598255 0.414019 -1.070315 0.092935 -0.049969 0.063309 0.123052 -0.035067 -0.018040 0.014595 0.007968 0.132801 -0.057439 0.000805 0.056634 13.119128 12.888801 -5.754647 3.285952 10.685991 -2.653703 15.782590 0.071289 107 N 13.374787 9.204857 9.040851 -0.218692 42.022564 0.54079564E+03 0.13367842E+05 10.518178 7.723980 -0.273713 1.921148 0.998871 29.500321 85.713778 0.598960 0.413695 -1.070677 -0.093308 0.061351 0.049882 0.122305 0.018855 -0.035845 -0.014867 -0.061545 -0.076640 -0.057842 0.000840 0.057002 13.100613 12.871628 -3.271230 -5.747410 15.755291 2.642431 10.674921 0.071259 108 N 13.374770 14.959101 15.123071 -0.217724 42.024434 0.54061742E+03 0.13365124E+05 10.525485 7.727359 -0.275848 1.920974 0.998929 29.499908 85.776436 0.598163 0.414194 -1.070131 -0.093318 -0.062529 -0.050402 0.123120 -0.018590 0.035251 -0.015016 -0.063064 -0.075508 -0.057470 0.000344 0.057125 13.107070 12.873033 3.262383 5.747007 15.771961 2.634847 10.676217 0.070980 109 N 6.021796 7.068435 1.150203 -0.216434 41.922631 0.53925571E+03 0.13320652E+05 10.503870 7.714505 -0.270356 1.923153 0.998893 29.455944 85.563402 0.599132 0.413859 -1.070540 -0.094067 -0.049575 0.061643 0.122907 0.036063 0.018367 0.014991 0.007844 0.131042 -0.058129 0.001230 0.056899 13.077256 12.845228 5.733913 -3.252566 10.655985 -2.626963 15.730554 0.071235 110 N 6.021807 0.986218 6.904438 -0.219053 42.063936 0.54132277E+03 0.13386016E+05 10.529641 7.730761 -0.277307 1.920107 0.998878 29.517560 85.819824 0.598262 0.414018 -1.070317 -0.092920 0.049958 -0.063311 0.123038 -0.035044 -0.018049 0.014594 0.007947 0.132746 -0.057407 0.000785 0.056622 13.118766 12.888438 -5.754452 3.285786 10.685709 -2.653574 15.782150 0.071266 111 O 9.185354 4.592603 5.430600 -0.197766 32.167204 0.35680434E+03 0.77507419E+04 8.323052 5.879197 0.325215 2.233479 0.998900 22.685047 56.897324 0.776168 0.363276 -1.134314 0.018976 0.163662 -0.071621 0.179652 -0.004374 -0.141411 0.002081 0.141298 -0.068124 -0.121154 -0.059380 0.180534 11.233044 16.837472 -4.297440 -7.326517 7.515444 2.569482 9.346217 0.019534 112 O 9.185358 3.462050 2.624041 -0.197811 32.144455 0.35650993E+03 0.77423743E+04 8.318484 5.875659 0.327942 2.234324 0.998876 22.678560 56.864832 0.776660 0.363139 -1.134476 0.017938 -0.163873 0.070914 0.179458 0.004943 0.141220 0.002254 0.141567 -0.068108 -0.120934 -0.059536 0.180469 11.228175 16.833158 4.294627 7.323170 7.511344 2.567285 9.340022 0.019461 113 O 16.538336 10.678699 12.647235 -0.196197 32.058322 0.35556994E+03 0.77162820E+04 8.301240 5.866523 0.325218 2.233824 0.998879 22.653801 56.767841 0.777598 0.362968 -1.134696 0.019591 0.072254 0.164407 0.180649 0.141733 -0.003418 -0.001528 0.104636 -0.178792 -0.121291 -0.059646 0.180936 11.200088 16.785478 7.301435 -4.281946 9.319262 -2.559841 7.495523 0.019510 114 O 16.538330 13.485258 11.516686 -0.197804 32.145512 0.35650114E+03 0.77421283E+04 8.318165 5.875561 0.324788 2.233469 0.998854 22.677570 56.861971 0.776672 0.363136 -1.134480 0.018602 -0.071659 -0.163240 0.179244 -0.140781 0.003853 -0.001995 0.105317 -0.178872 -0.120500 -0.059696 0.180196 11.227242 16.831075 -7.324198 4.292724 9.341740 -2.566010 7.508910 0.019523 115 O 10.422600 11.516702 10.678681 -0.197766 32.166661 0.35679858E+03 0.77505799E+04 8.322940 5.879135 0.325235 2.233488 0.998900 22.684911 56.896711 0.776176 0.363275 -1.134316 -0.018978 -0.163662 0.071622 0.179652 -0.004375 -0.141408 0.002082 0.141299 -0.068117 -0.121151 -0.059382 0.180532 11.232874 16.837225 -4.297360 -7.326378 7.515341 2.569424 9.346057 0.019538 116 O 10.422596 12.647255 13.485240 -0.197814 32.144043 0.35650615E+03 0.77422690E+04 8.318406 5.875623 0.327959 2.234333 0.998875 22.678452 56.864416 0.776663 0.363138 -1.134477 -0.017942 0.163873 -0.070917 0.179459 0.004944 0.141216 0.002256 0.141569 -0.068099 -0.120928 -0.059539 0.180467 11.228047 16.832982 4.294547 7.323065 7.511255 2.567230 9.339905 0.019462 117 O 3.069618 5.430606 3.462046 -0.196199 32.057930 0.35556566E+03 0.77161620E+04 8.301160 5.866478 0.325226 2.233829 0.998879 22.653700 56.767397 0.777603 0.362966 -1.134698 -0.019592 -0.072254 -0.164407 0.180649 0.141732 -0.003418 -0.001528 0.104633 -0.178796 -0.121288 -0.059647 0.180935 11.199965 16.785305 7.301338 -4.281883 9.319149 -2.559794 7.495442 0.019515 118 O 3.069624 2.624047 4.592595 -0.197808 32.144764 0.35649421E+03 0.77419354E+04 8.318022 5.875494 0.324819 2.233484 0.998853 22.677382 56.861231 0.776679 0.363134 -1.134482 -0.018607 0.071663 0.163239 0.179245 -0.140775 0.003855 -0.001997 0.105312 -0.178882 -0.120492 -0.059700 0.180192 11.227002 16.830708 -7.323999 4.292592 9.341532 -2.565924 7.508766 0.019521 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.732760 The total net atomic charge of the unit cell is -0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 192645 The rms potential error without charges in kcal/mol is= 2.73878 The rms potential error with partial charges in kcal/mol is= 0.86916 The RRMSE value at monopole order= 0.31735 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.87575 The RRMSE value at monopole order with cloud penetration is= 0.31976 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48493 The RRMSE value at dipole order= 0.17706 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49278 The RRMSE value at dipole order with cloud penetration= 0.17993 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.